Computational and experimental insights into the spectroscopy, electronic states, and molecular docking of (2S)-2,6-diaminohexanoic acid [DAHA]

Computational and experimental insights into the spectroscopy, electronic states, and molecular docking of (2S)-2,6-diaminohexanoic acid [DAHA]

Abstract This paper presents a theoretical analysis of the l-Lysine molecule using the DFT (density functional theory) method with a 6-311+ + G(d,p) basis set, a quantum–mechanical atomistic simulation method. The research encompasses the analysis of optimized chemical structure, vibrations, FMO, EL...

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Bibliographic Details
Main Authors: T. Amna Sherin, P. V. Abdul Nazar, Sandhya Savita, Mudassar Shahid, Nazia Siddiqui, Saleem Javed
Format: Article
Language:English
Published: BMC 2025-05-01
Series:BMC Chemistry
Subjects:
DFT
MEP
ELF
Molecular docking
RDG
Online Access:https://doi.org/10.1186/s13065-025-01511-4
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https://doi.org/10.1186/s13065-025-01511-4

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